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. Author manuscript; available in PMC: 2015 Sep 2.
Published in final edited form as: Structure. 2014 Sep 2;22(9):1223–1224. doi: 10.1016/j.str.2014.08.004

Figure 1. Impact of Sparse NMR Restraints on RASREC-Rosetta Structural Ensembles.

Figure 1

Example shown is from the RASREC-Rosetta structure ofEst3 (170aminoacids) (Rao et al., 2014). Superpositions of the 20 lowest energy structures obtained using increasing sparse NMR restraints are shown to illustrate the improvement in both convergence and topology as additional types of data are included. (A) Ensembles obtained by adding 252 dihedral angle constraints from chemical shift (CS) data (B), 37HN-HNNOEdistance constraints (C), 112RDCs orientation constraints (D), and 97 HN-CH3 and CH3-CH3 NOEs distance constraints.